Compound Detail
CHEMBL601635
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CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(CN4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL601635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCZMYCPDZLHZCQ-LITSAYRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.1
MW (Da)
4.70
ALogP
5
HBA
1
HBD
42.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.82 | 6.82 | 152.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.3 | nM | 8.89 | Binding affinity to dopamine D2 receptor | 20061148 |
| D(1A) dopamine receptor | Ki | = | 152.0 | nM | 6.82 | Binding affinity to dopamine D1 receptor | 20061148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(1A) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(2) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine